Main Subjects = Computational research
Thionation of NDI molecules as a revolutionary approach in photovoltaic properties

Articles in Press, Accepted Manuscript, Available Online from 25 December 2024

Hamid Reza Shamlouei; Nurullah Khurshidvand; Reza Safari


Hydrogen storage capacity of NH2M+ (M=Be, Li, Sc, Ti, V, and Ca) compounds: DFT and molecular dynamics outlook

Articles in Press, Accepted Manuscript, Available Online from 25 December 2024

Mohammad Solimannejad; Rezvan Rahimi; Ajay Chaudhari


DFT study on interaction between naproxen and lactic-glycolic acid oligomers

Volume 1, Issue 2, June 2024, Pages 27-31

Alireza Abbasi; Shima sadat Samadi


Identification of inhibitors of SARS-Cov-2 -S protein and human ACE2 interaction based on secondary metabolites from Rose water: molecular docking approach.

Volume 1, Issue 1, March 2024, Pages 4-11

Hourieh kkalhor; Mohaddeseh Taleghani; Ebrahim Honarmand; Reza Safari; Maryam Khayat Kashani


Influence of dispersion interactions on the adsorption of NTCDA on Ag(110)

Volume 1, Issue 1, March 2024, Pages 12-22

Alireza Abbasi; Michael Schreiber; Reinhard Scholz